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Compound Detail

CHEMBL4444304

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O=S(=O)(c1ccncc1)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)CN(CCN5CCOCC5)Cc5ccccc54)CC3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444304
Phase Preclinical
Structure Type MOL
InChI Key BFYBPKVANYUFNH-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

684.0
MW (Da)
5.34
ALogP
8
HBA
0
HBD
69.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H53N5O3S
MW 683.96
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness -0.83

Activity Summary

IC50 3 meas. best 7.96
Ki 1 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Menin
CHEMBL1615381
 Ki 8.57 8.57 2.7 1
Menin
CHEMBL1615381
 IC50 7.96 7.96 11.0 2
MV4-11
CHEMBL613835
 IC50 5.81 5.81 1550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Menin Ki = 2.7 nM 8.57 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
Menin IC50 = 11.0 nM 7.96 Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluor... 31244110
Menin IC50 = 11.0 nM 7.96 Fluorescence Polarization (FP) Competitive Binding Assay: A fluorescence polariz... -
MV4-11 IC50 = 1550.0 nM 5.81 Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay 31244110

Literature References

PubMed DOI Target Context # Activities
31244110 10.1021/acs.jmedchem.9b00021 Menin 2
31244110 10.1021/acs.jmedchem.9b00021 MV4-11 1

Data from ChEMBL 36 via Core Engine